Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized
file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 48 32 9 2612 1428 227
Max 49 33 10 2623 1455 234
Sum 1763 1185 349 94351 51861 8311
bravais-lattice index = 14
lattice parameter (alat) = 5.8128 a.u.
unit-cell volume = 1231.8776 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 64.00
number of Kohn-Sham states= 76
kinetic-energy cutoff = 46.0000 Ry
charge density cutoff = 274.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 5.812797 celldm(2)= 2.393368 celldm(3)= 2.620611
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 2.393368 0.000000 )
a(3) = ( 0.000000 0.000000 2.620611 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.417821 -0.000000 )
b(3) = ( 0.000000 0.000000 0.381590 )
PseudoPot. # 1 for Te read from file:
/users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d7fe42880ce6991a805b4693d1f2335c
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1245 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ca read from file:
/users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 60bd286d514994a6a955285ae841e6ef
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1169 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Te 6.00 127.60000 Te( 1.00)
Ca 10.00 40.07800 Ca( 1.00)
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
(note: 4 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 2
180 deg rotation - cart. axis [1,0,0]
-C2 -2
180 deg rotation - cart. axis [1,0,0] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [1,0,0]
-s_h -4
inv. 180 deg rotation - cart. axis [1,0,0] E
Cartesian axes
number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0000000 0.1271968), wk = 0.0277778
k( 3) = ( 0.0000000 0.1392737 -0.0000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.1392737 0.1271968), wk = 0.0277778
k( 5) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0277778
k( 6) = ( 0.1250000 -0.0000000 0.1271968), wk = 0.0555556
k( 7) = ( 0.1250000 0.1392737 -0.0000000), wk = 0.0555556
k( 8) = ( 0.1250000 0.1392737 0.1271968), wk = 0.0555556
k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0277778
k( 10) = ( 0.2500000 -0.0000000 0.1271968), wk = 0.0555556
k( 11) = ( 0.2500000 0.1392737 -0.0000000), wk = 0.0555556
k( 12) = ( 0.2500000 0.1392737 0.1271968), wk = 0.0555556
k( 13) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0277778
k( 14) = ( 0.3750000 -0.0000000 0.1271968), wk = 0.0555556
k( 15) = ( 0.3750000 0.1392737 -0.0000000), wk = 0.0555556
k( 16) = ( 0.3750000 0.1392737 0.1271968), wk = 0.0555556
k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889
k( 18) = ( -0.5000000 0.0000000 0.1271968), wk = 0.0277778
k( 19) = ( -0.5000000 0.1392737 0.0000000), wk = 0.0277778
k( 20) = ( -0.5000000 0.1392737 0.1271968), wk = 0.0277778
k( 21) = ( 0.0000000 0.1392737 -0.1271968), wk = 0.0277778
k( 22) = ( -0.1250000 0.1392737 -0.1271968), wk = 0.0555556
k( 23) = ( -0.2500000 0.1392737 -0.1271968), wk = 0.0555556
k( 24) = ( -0.3750000 0.1392737 -0.1271968), wk = 0.0555556
k( 25) = ( 0.5000000 0.1392737 -0.1271968), wk = 0.0277778
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778
k( 5) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0277778
k( 6) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0555556
k( 7) = ( 0.1250000 0.3333333 -0.0000000), wk = 0.0555556
k( 8) = ( 0.1250000 0.3333333 0.3333333), wk = 0.0555556
k( 9) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0277778
k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556
k( 11) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556
k( 12) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556
k( 13) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0277778
k( 14) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0555556
k( 15) = ( 0.3750000 0.3333333 0.0000000), wk = 0.0555556
k( 16) = ( 0.3750000 0.3333333 0.3333333), wk = 0.0555556
k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889
k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778
k( 19) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0277778
k( 20) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0277778
k( 21) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778
k( 22) = ( -0.1250000 0.3333333 -0.3333333), wk = 0.0555556
k( 23) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.0555556
k( 24) = ( -0.3750000 0.3333333 -0.3333333), wk = 0.0555556
k( 25) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0277778
Dense grid: 94351 G-vectors FFT dimensions: ( 32, 75, 81)
Smooth grid: 51861 G-vectors FFT dimensions: ( 25, 64, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.44 Mb ( 380, 76)
NL pseudopotentials 0.79 Mb ( 190, 272)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2623)
G-vector shells 0.01 Mb ( 1298)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.76 Mb ( 380, 304)
Each subspace H/S matrix 0.09 Mb ( 76, 76)
Each <psi_i|beta_j> matrix 0.63 Mb ( 272, 2, 76)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 63.97971, renormalised to 64.00000
Starting wfc are 96 randomized atomic wfcs
total cpu time spent up to now is 4.6 secs
per-process dynamical memory: 45.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.8
total cpu time spent up to now is 15.3 secs
total energy = -413.29560365 Ry
Harris-Foulkes estimate = -414.13783037 Ry
estimated scf accuracy < 1.05147297 Ry
iteration # 2 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.64E-03, avg # of iterations = 5.2
total cpu time spent up to now is 24.6 secs
total energy = -413.45528981 Ry
Harris-Foulkes estimate = -415.02340023 Ry
estimated scf accuracy < 4.22620779 Ry
iteration # 3 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.64E-03, avg # of iterations = 5.5
total cpu time spent up to now is 32.1 secs
total energy = -413.99027275 Ry
Harris-Foulkes estimate = -413.99948613 Ry
estimated scf accuracy < 0.02894451 Ry
iteration # 4 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.52E-05, avg # of iterations = 6.2
total cpu time spent up to now is 41.5 secs
total energy = -414.01114451 Ry
Harris-Foulkes estimate = -414.01248918 Ry
estimated scf accuracy < 0.00398726 Ry
iteration # 5 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 6.23E-06, avg # of iterations = 9.8
total cpu time spent up to now is 50.1 secs
total energy = -414.01033258 Ry
Harris-Foulkes estimate = -414.01194277 Ry
estimated scf accuracy < 0.00471455 Ry
iteration # 6 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.23E-06, avg # of iterations = 4.9
total cpu time spent up to now is 56.2 secs
total energy = -414.01086086 Ry
Harris-Foulkes estimate = -414.01295807 Ry
estimated scf accuracy < 0.01517604 Ry
iteration # 7 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.23E-06, avg # of iterations = 2.2
total cpu time spent up to now is 61.0 secs
total energy = -414.01169660 Ry
Harris-Foulkes estimate = -414.01179331 Ry
estimated scf accuracy < 0.00043692 Ry
iteration # 8 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.83E-07, avg # of iterations = 5.5
total cpu time spent up to now is 69.4 secs
total energy = -414.01189387 Ry
Harris-Foulkes estimate = -414.01193985 Ry
estimated scf accuracy < 0.00024423 Ry
iteration # 9 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.82E-07, avg # of iterations = 1.0
total cpu time spent up to now is 73.8 secs
total energy = -414.01188310 Ry
Harris-Foulkes estimate = -414.01190466 Ry
estimated scf accuracy < 0.00011714 Ry
iteration # 10 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-07, avg # of iterations = 1.0
total cpu time spent up to now is 78.2 secs
total energy = -414.01186216 Ry
Harris-Foulkes estimate = -414.01188758 Ry
estimated scf accuracy < 0.00005365 Ry
iteration # 11 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.38E-08, avg # of iterations = 4.3
total cpu time spent up to now is 85.2 secs
total energy = -414.01188046 Ry
Harris-Foulkes estimate = -414.01188237 Ry
estimated scf accuracy < 0.00000898 Ry
iteration # 12 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-08, avg # of iterations = 2.2
total cpu time spent up to now is 90.0 secs
total energy = -414.01188043 Ry
Harris-Foulkes estimate = -414.01188110 Ry
estimated scf accuracy < 0.00000218 Ry
iteration # 13 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.41E-09, avg # of iterations = 3.8
total cpu time spent up to now is 96.7 secs
total energy = -414.01188103 Ry
Harris-Foulkes estimate = -414.01188106 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 14 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.18E-10, avg # of iterations = 4.8
total cpu time spent up to now is 103.6 secs
total energy = -414.01188106 Ry
Harris-Foulkes estimate = -414.01188107 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 15 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.31E-11, avg # of iterations = 3.5
total cpu time spent up to now is 109.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6479 PWs) bands (ev):
-29.8832 -29.8832 -29.8778 -29.8778 -29.6827 -29.6827 -29.6775 -29.6775
-11.5161 -11.5161 -11.4967 -11.4967 -11.2916 -11.2916 -11.1910 -11.1910
-10.9990 -10.9990 -10.9165 -10.9165 -10.5970 -10.5970 -10.5807 -10.5807
-10.5758 -10.5758 -10.5714 -10.5714 -10.2967 -10.2967 -10.2951 -10.2951
-3.9010 -3.9010 -3.5813 -3.5813 -0.3929 -0.3929 -0.3532 -0.3532
4.7640 4.7640 5.0088 5.0088 5.1482 5.1482 5.8870 5.8870
6.9207 6.9207 8.8968 8.8968 10.5882 10.5882 10.6807 10.6807
10.7898 10.7898 10.8227 10.8227 10.9578 10.9578 11.4857 11.4857
11.5707 11.5707 11.6758 11.6758 12.2369 12.2369 12.9380 12.9380
13.3800 13.3800 13.3806 13.3806
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9848 0.9848
0.1113 0.1113 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1272 ( 6507 PWs) bands (ev):
-29.8819 -29.8819 -29.8792 -29.8792 -29.6814 -29.6814 -29.6788 -29.6788
-11.5062 -11.5062 -11.4962 -11.4962 -11.2721 -11.2721 -11.2234 -11.2234
-10.9717 -10.9717 -10.9320 -10.9320 -10.5993 -10.5993 -10.5911 -10.5911
-10.5741 -10.5741 -10.5719 -10.5719 -10.2976 -10.2976 -10.2968 -10.2968
-3.8168 -3.8168 -3.6567 -3.6567 -0.3784 -0.3784 -0.3587 -0.3587
4.5325 4.5325 4.7130 4.7130 5.6678 5.6678 5.9770 5.9770
7.2479 7.2479 8.1648 8.1648 10.5074 10.5074 10.5526 10.5526
10.6701 10.6701 10.9209 10.9209 11.4330 11.4330 11.5452 11.5452
11.6160 11.6160 11.6650 11.6650 12.5488 12.5488 12.5898 12.5898
13.5081 13.5081 13.7022 13.7022
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.4486 0.4486
0.0045 0.0045 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1393-0.0000 ( 6506 PWs) bands (ev):
-29.8819 -29.8819 -29.8792 -29.8792 -29.6814 -29.6814 -29.6788 -29.6788
-11.5133 -11.5133 -11.5033 -11.5033 -11.2662 -11.2662 -11.2169 -11.2169
-10.9780 -10.9780 -10.9370 -10.9370 -10.5945 -10.5945 -10.5873 -10.5873
-10.5723 -10.5723 -10.5709 -10.5709 -10.2962 -10.2962 -10.2954 -10.2954
-3.7733 -3.7733 -3.6092 -3.6092 -0.5292 -0.5292 -0.5172 -0.5172
4.8682 4.8682 5.3506 5.3506 5.5441 5.5441 5.6887 5.6887
7.2394 7.2394 8.1501 8.1501 9.7103 9.7103 9.8436 9.8436
10.9934 10.9934 11.0055 11.0055 11.4619 11.4619 11.5409 11.5409
11.6089 11.6089 12.1890 12.1890 12.6304 12.6304 12.7866 12.7866
13.3820 13.3820 13.7425 13.7426
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.5273 0.5273
0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1393 0.1272 ( 6504 PWs) bands (ev):
-29.8812 -29.8812 -29.8798 -29.8798 -29.6808 -29.6808 -29.6795 -29.6795
-11.5041 -11.5041 -11.4990 -11.4990 -11.2587 -11.2587 -11.2343 -11.2343
-10.9653 -10.9653 -10.9450 -10.9450 -10.5966 -10.5966 -10.5924 -10.5924
-10.5739 -10.5739 -10.5726 -10.5726 -10.2972 -10.2972 -10.2968 -10.2968
-3.7229 -3.7229 -3.6404 -3.6404 -0.5393 -0.5393 -0.5288 -0.5288
4.9360 4.9360 5.2300 5.2300 5.6042 5.6042 5.8419 5.8419
7.1605 7.1605 7.6299 7.6299 10.0008 10.0008 10.1714 10.1714
10.8955 10.8955 10.9787 10.9787 11.5033 11.5033 11.5414 11.5414
11.9180 11.9180 12.1078 12.1078 12.6676 12.6676 12.8119 12.8119
13.8309 13.8310 13.9312 13.9313
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9465 0.9465 0.5184 0.5184
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.0000-0.0000 ( 6495 PWs) bands (ev):
-29.8627 -29.8627 -29.8574 -29.8574 -29.6769 -29.6769 -29.6718 -29.6718
-11.4935 -11.4935 -11.4754 -11.4754 -11.2721 -11.2721 -11.1784 -11.1784
-10.9974 -10.9974 -10.9304 -10.9304 -10.7530 -10.7530 -10.7463 -10.7463
-10.5365 -10.5365 -10.5296 -10.5296 -10.3735 -10.3735 -10.3715 -10.3715
-3.6500 -3.6500 -3.3390 -3.3390 -0.2053 -0.2053 -0.1667 -0.1667
4.9947 4.9947 5.2332 5.2332 5.3818 5.3818 6.0846 6.0846
7.0804 7.0804 8.9432 8.9432 9.2563 9.2563 9.4668 9.4668
10.8668 10.8668 10.9954 10.9954 11.1545 11.1545 11.2298 11.2298
11.4292 11.4292 11.7795 11.7795 12.0917 12.0917 12.3241 12.3241
12.5774 12.5774 13.1241 13.1241
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.0000 0.1272 ( 6505 PWs) bands (ev):
-29.8614 -29.8614 -29.8587 -29.8587 -29.6756 -29.6756 -29.6731 -29.6731
-11.4847 -11.4847 -11.4754 -11.4754 -11.2539 -11.2539 -11.2082 -11.2082
-10.9745 -10.9745 -10.9422 -10.9422 -10.7552 -10.7552 -10.7496 -10.7496
-10.5363 -10.5363 -10.5324 -10.5324 -10.3750 -10.3750 -10.3737 -10.3737
-3.5697 -3.5697 -3.4141 -3.4141 -0.1913 -0.1913 -0.1721 -0.1721
4.7825 4.7825 4.9541 4.9541 5.8754 5.8754 6.1757 6.1757
7.4034 7.4034 8.2972 8.2972 9.2865 9.2865 9.3602 9.3602
10.8719 10.8719 10.9453 10.9453 11.0650 11.0650 11.4193 11.4193
11.5391 11.5391 11.7251 11.7251 12.1124 12.1124 12.4002 12.4002
12.5533 12.5533 12.8786 12.8786
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999
0.5608 0.5608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.1393-0.0000 ( 6507 PWs) bands (ev):
-29.8614 -29.8614 -29.8587 -29.8587 -29.6756 -29.6756 -29.6731 -29.6731
-11.4906 -11.4906 -11.4813 -11.4813 -11.2485 -11.2485 -11.2024 -11.2024
-10.9796 -10.9796 -10.9461 -10.9461 -10.7532 -10.7532 -10.7486 -10.7486
-10.5350 -10.5350 -10.5309 -10.5309 -10.3728 -10.3728 -10.3717 -10.3717
-3.5273 -3.5273 -3.3679 -3.3679 -0.3310 -0.3310 -0.3189 -0.3189
5.0883 5.0883 5.5513 5.5513 5.7404 5.7404 5.8918 5.8918
7.4060 7.4060 8.2918 8.2918 9.1405 9.1405 9.2412 9.2412
10.3173 10.3173 10.5137 10.5137 11.2126 11.2126 11.3200 11.3200
11.7378 11.7378 12.2091 12.2091 12.2573 12.2573 12.6575 12.6575
12.8020 12.8020 13.0617 13.0618
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.1393 0.1272 ( 6491 PWs) bands (ev):
-29.8607 -29.8607 -29.8594 -29.8594 -29.6750 -29.6750 -29.6737 -29.6737
-11.4827 -11.4827 -11.4779 -11.4779 -11.2413 -11.2413 -11.2184 -11.2184
-10.9690 -10.9690 -10.9525 -10.9525 -10.7543 -10.7543 -10.7511 -10.7511
-10.5355 -10.5355 -10.5333 -10.5333 -10.3742 -10.3742 -10.3735 -10.3735
-3.4800 -3.4800 -3.3999 -3.3999 -0.3406 -0.3406 -0.3302 -0.3302
5.1643 5.1643 5.4485 5.4485 5.7989 5.7989 6.0362 6.0362
7.3397 7.3397 7.8028 7.8028 9.2054 9.2054 9.2645 9.2645
10.5981 10.5981 10.6722 10.6722 11.1413 11.1413 11.2376 11.2376
11.9301 11.9301 12.1341 12.1341 12.3752 12.3752 12.6345 12.6345
12.9301 12.9301 13.1516 13.1516
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0000-0.0000 ( 6469 PWs) bands (ev):
-29.8095 -29.8095 -29.8044 -29.8044 -29.6663 -29.6663 -29.6614 -29.6614
-11.4579 -11.4579 -11.4440 -11.4440 -11.2544 -11.2544 -11.2044 -11.2044
-11.0555 -11.0555 -11.0237 -11.0237 -10.9087 -10.9087 -10.8433 -10.8433
-10.6523 -10.6523 -10.6488 -10.6488 -10.4648 -10.4648 -10.4616 -10.4616
-2.9091 -2.9091 -2.6179 -2.6179 0.2841 0.2841 0.3367 0.3367
5.6562 5.6562 5.7713 5.7713 5.9290 5.9290 6.4424 6.4424
6.5733 6.5733 6.7875 6.7875 7.5728 7.5728 9.2466 9.2466
9.2659 9.2659 9.8413 9.8413 11.1014 11.1014 11.5100 11.5100
12.0501 12.0501 12.1212 12.1212 12.1717 12.1717 12.3107 12.3107
12.5861 12.5861 12.6307 12.6307
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0000 0.1272 ( 6488 PWs) bands (ev):
-29.8082 -29.8082 -29.8057 -29.8057 -29.6650 -29.6650 -29.6626 -29.6626
-11.4527 -11.4527 -11.4452 -11.4452 -11.2447 -11.2447 -11.2178 -11.2178
-11.0501 -11.0501 -11.0348 -11.0348 -10.8896 -10.8896 -10.8570 -10.8570
-10.6505 -10.6505 -10.6475 -10.6475 -10.4666 -10.4666 -10.4642 -10.4642
-2.8378 -2.8378 -2.6923 -2.6923 0.3011 0.3011 0.3273 0.3273
5.4633 5.4633 5.5844 5.5844 6.2914 6.2914 6.4446 6.4446
6.6458 6.6458 6.8252 6.8252 7.8810 7.8810 8.7303 8.7303
9.3635 9.3635 9.5787 9.5787 11.2624 11.2624 11.4342 11.4342
11.8439 11.8439 11.9927 11.9927 12.1076 12.1076 12.3040 12.3040
12.5396 12.5396 12.9596 12.9596
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1393-0.0000 ( 6506 PWs) bands (ev):
-29.8082 -29.8082 -29.8057 -29.8057 -29.6651 -29.6651 -29.6626 -29.6626
-11.4553 -11.4553 -11.4481 -11.4481 -11.2406 -11.2406 -11.2158 -11.2158
-11.0484 -11.0484 -11.0320 -11.0320 -10.8945 -10.8945 -10.8612 -10.8612
-10.6522 -10.6522 -10.6484 -10.6484 -10.4637 -10.4637 -10.4619 -10.4619
-2.7991 -2.7991 -2.6503 -2.6503 0.1943 0.1943 0.2146 0.2146
5.6714 5.6714 6.0024 6.0024 6.1539 6.1539 6.3960 6.3960
6.5821 6.5821 6.6685 6.6685 7.9339 7.9339 8.6974 8.6974
9.3993 9.3993 9.6890 9.6890 10.9419 10.9419 11.0067 11.0067
12.0669 12.0669 12.2384 12.2384 12.2518 12.2518 12.3931 12.3931
12.7299 12.7299 12.9329 12.9329
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1393 0.1272 ( 6483 PWs) bands (ev):
-29.8076 -29.8076 -29.8063 -29.8063 -29.6644 -29.6644 -29.6632 -29.6632
-11.4509 -11.4509 -11.4470 -11.4470 -11.2374 -11.2374 -11.2240 -11.2240
-11.0451 -11.0451 -11.0369 -11.0369 -10.8852 -10.8852 -10.8683 -10.8683
-10.6504 -10.6504 -10.6482 -10.6482 -10.4653 -10.4653 -10.4641 -10.4641
-2.7587 -2.7587 -2.6841 -2.6841 0.1891 0.1891 0.2019 0.2019
5.7474 5.7474 5.9515 5.9515 6.2179 6.2179 6.3954 6.3954
6.6475 6.6475 6.7375 6.7375 7.8509 7.8509 8.2868 8.2868
9.4947 9.4947 9.6364 9.6364 11.0223 11.0223 11.1219 11.1219
12.0660 12.0660 12.1276 12.1276 12.3197 12.3197 12.5636 12.5637
12.6735 12.6735 12.8720 12.8720
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0000-0.0000 ( 6484 PWs) bands (ev):
-29.7447 -29.7447 -29.7398 -29.7398 -29.6666 -29.6666 -29.6619 -29.6619
-11.4781 -11.4781 -11.4708 -11.4708 -11.3939 -11.3939 -11.3823 -11.3823
-11.0645 -11.0645 -10.9926 -10.9926 -10.9583 -10.9583 -10.8864 -10.8864
-10.7153 -10.7153 -10.7075 -10.7075 -10.5475 -10.5475 -10.5419 -10.5419
-1.7257 -1.7257 -1.4535 -1.4535 0.6056 0.6056 0.7597 0.7597
4.4713 4.4713 4.5948 4.5948 5.8902 5.8902 6.0385 6.0385
6.7362 6.7362 7.4504 7.4504 8.0001 8.0001 8.1175 8.1175
8.2854 8.2854 9.2732 9.2732 10.5954 10.5954 10.7276 10.7276
11.7978 11.7978 11.9140 11.9140 12.0826 12.0826 12.2116 12.2116
12.5248 12.5248 12.5762 12.5762
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0000 0.1272 ( 6488 PWs) bands (ev):
-29.7435 -29.7435 -29.7411 -29.7411 -29.6654 -29.6654 -29.6630 -29.6630
-11.4769 -11.4769 -11.4724 -11.4724 -11.3927 -11.3927 -11.3859 -11.3859
-11.0527 -11.0527 -11.0205 -11.0205 -10.9314 -10.9314 -10.8967 -10.8967
-10.7127 -10.7127 -10.7061 -10.7061 -10.5467 -10.5467 -10.5437 -10.5437
-1.6639 -1.6639 -1.5283 -1.5283 0.6472 0.6472 0.7241 0.7241
4.4922 4.4922 4.5542 4.5542 5.9228 5.9228 5.9944 5.9944
6.8699 6.8699 7.1944 7.1944 8.2201 8.2201 8.2915 8.2915
8.4752 8.4752 8.8941 8.8941 10.6175 10.6175 10.7008 10.7008
11.8042 11.8042 12.1564 12.1564 12.2148 12.2148 12.3433 12.3433
12.4617 12.4617 12.5165 12.5165
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1393-0.0000 ( 6497 PWs) bands (ev):
-29.7435 -29.7435 -29.7410 -29.7410 -29.6654 -29.6654 -29.6631 -29.6631
-11.4764 -11.4764 -11.4726 -11.4726 -11.3909 -11.3909 -11.3850 -11.3850
-11.0479 -11.0479 -11.0118 -11.0118 -10.9407 -10.9407 -10.9047 -10.9047
-10.7135 -10.7135 -10.7084 -10.7084 -10.5458 -10.5458 -10.5427 -10.5427
-1.6319 -1.6319 -1.4938 -1.4938 0.6003 0.6003 0.6728 0.6728
4.4638 4.4638 4.5146 4.5146 5.9358 5.9358 6.0292 6.0292
6.9685 6.9685 7.2086 7.2086 8.0015 8.0015 8.2284 8.2284
8.6167 8.6167 9.0060 9.0060 10.5437 10.5437 10.7382 10.7382
11.6438 11.6438 11.7315 11.7315 12.2112 12.2112 12.4756 12.4756
12.6353 12.6353 12.7424 12.7424
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1393 0.1272 ( 6488 PWs) bands (ev):
-29.7428 -29.7428 -29.7416 -29.7416 -29.6648 -29.6648 -29.6636 -29.6636
-11.4757 -11.4757 -11.4734 -11.4734 -11.3910 -11.3910 -11.3875 -11.3875
-11.0409 -11.0409 -11.0230 -11.0230 -10.9294 -10.9294 -10.9104 -10.9104
-10.7114 -10.7114 -10.7077 -10.7077 -10.5455 -10.5455 -10.5439 -10.5439
-1.5986 -1.5986 -1.5294 -1.5294 0.6130 0.6130 0.6496 0.6496
4.4616 4.4616 4.4865 4.4865 5.9661 5.9661 6.0140 6.0140
7.0755 7.0755 7.2648 7.2648 8.0575 8.0575 8.2030 8.2030
8.6928 8.6928 8.8726 8.8726 10.4801 10.4801 10.6393 10.6393
11.7726 11.7726 11.9211 11.9211 12.2189 12.2189 12.2820 12.2820
12.5414 12.5414 12.7253 12.7254
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.0000 ( 6496 PWs) bands (ev):
-29.6922 -29.6922 -29.6922 -29.6922 -29.6875 -29.6875 -29.6875 -29.6875
-11.4965 -11.4965 -11.4965 -11.4965 -11.4895 -11.4895 -11.4895 -11.4895
-11.0054 -11.0054 -11.0054 -11.0054 -10.9335 -10.9335 -10.9335 -10.9335
-10.6511 -10.6511 -10.6511 -10.6511 -10.6370 -10.6370 -10.6370 -10.6370
-0.2854 -0.2854 -0.2854 -0.2854 -0.0300 -0.0300 -0.0300 -0.0300
4.5470 4.5470 4.5470 4.5470 4.7943 4.7943 4.7943 4.7943
7.9273 7.9273 7.9273 7.9273 8.1103 8.1103 8.1103 8.1103
9.1703 9.1703 9.1703 9.1703 9.3903 9.3903 9.3903 9.3903
11.7788 11.7788 11.7788 11.7788 11.8414 11.8414 11.8414 11.8414
12.6963 12.6963 12.6963 12.6965
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.1272 ( 6494 PWs) bands (ev):
-29.6922 -29.6922 -29.6922 -29.6922 -29.6875 -29.6875 -29.6875 -29.6875
-11.4995 -11.4995 -11.4971 -11.4971 -11.4906 -11.4906 -11.4883 -11.4883
-11.0046 -11.0046 -11.0037 -11.0037 -10.9349 -10.9349 -10.9342 -10.9342
-10.6491 -10.6491 -10.6484 -10.6484 -10.6374 -10.6374 -10.6368 -10.6368
-0.2762 -0.2762 -0.2761 -0.2761 -0.0483 -0.0483 -0.0481 -0.0481
4.5544 4.5544 4.5599 4.5599 4.7841 4.7841 4.7909 4.7909
7.8672 7.8672 7.8919 7.8919 8.1201 8.1201 8.1590 8.1590
9.2287 9.2287 9.2607 9.2607 9.5282 9.5282 9.5352 9.5352
11.8285 11.8285 11.8560 11.8560 11.9951 11.9951 11.9967 11.9967
12.3188 12.3188 12.3858 12.3858
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.1393 0.0000 ( 6478 PWs) bands (ev):
-29.6910 -29.6910 -29.6910 -29.6910 -29.6886 -29.6886 -29.6886 -29.6886
-11.4947 -11.4947 -11.4947 -11.4947 -11.4911 -11.4911 -11.4911 -11.4911
-10.9882 -10.9882 -10.9882 -10.9882 -10.9523 -10.9523 -10.9523 -10.9523
-10.6471 -10.6471 -10.6471 -10.6471 -10.6397 -10.6397 -10.6397 -10.6397
-0.2145 -0.2145 -0.2145 -0.2145 -0.0868 -0.0868 -0.0868 -0.0868
4.5759 4.5759 4.5759 4.5759 4.6858 4.6858 4.6858 4.6858
7.9129 7.9129 7.9129 7.9129 8.0799 8.0799 8.0799 8.0799
9.2275 9.2275 9.2275 9.2275 9.4954 9.4954 9.4954 9.4954
11.7846 11.7846 11.7846 11.7846 11.8541 11.8541 11.8541 11.8541
12.9590 12.9590 12.9590 12.9591
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.1393 0.1272 ( 6506 PWs) bands (ev):
-29.6910 -29.6910 -29.6910 -29.6910 -29.6887 -29.6887 -29.6887 -29.6887
-11.4978 -11.4978 -11.4973 -11.4973 -11.4902 -11.4902 -11.4899 -11.4899
-10.9897 -10.9897 -10.9886 -10.9886 -10.9512 -10.9512 -10.9504 -10.9504
-10.6489 -10.6489 -10.6481 -10.6481 -10.6373 -10.6373 -10.6363 -10.6363
-0.2107 -0.2107 -0.2107 -0.2107 -0.0967 -0.0967 -0.0966 -0.0966
4.5565 4.5565 4.5574 4.5574 4.6741 4.6741 4.6763 4.6763
7.9766 7.9766 7.9864 7.9864 8.2469 8.2469 8.2531 8.2531
9.1747 9.1747 9.1841 9.1841 9.4671 9.4671 9.4790 9.4790
11.8457 11.8457 11.8507 11.8507 12.1290 12.1290 12.1418 12.1418
12.3950 12.3950 12.3985 12.3985
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1393-0.1272 ( 6504 PWs) bands (ev):
-29.8812 -29.8812 -29.8798 -29.8798 -29.6808 -29.6808 -29.6795 -29.6795
-11.5041 -11.5041 -11.4990 -11.4990 -11.2587 -11.2587 -11.2343 -11.2343
-10.9653 -10.9653 -10.9450 -10.9450 -10.5966 -10.5966 -10.5924 -10.5924
-10.5738 -10.5738 -10.5726 -10.5726 -10.2972 -10.2972 -10.2968 -10.2968
-3.7229 -3.7229 -3.6404 -3.6404 -0.5393 -0.5393 -0.5288 -0.5288
4.9360 4.9360 5.2300 5.2300 5.6042 5.6042 5.8419 5.8419
7.1604 7.1604 7.6299 7.6299 10.0008 10.0008 10.1714 10.1714
10.8955 10.8955 10.9787 10.9787 11.5033 11.5033 11.5414 11.5414
11.9180 11.9180 12.1077 12.1077 12.6676 12.6676 12.8119 12.8119
13.8309 13.8310 13.9312 13.9314
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9465 0.9465 0.5183 0.5183
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.1250 0.1393-0.1272 ( 6491 PWs) bands (ev):
-29.8607 -29.8607 -29.8594 -29.8594 -29.6750 -29.6750 -29.6737 -29.6737
-11.4827 -11.4827 -11.4779 -11.4779 -11.2413 -11.2413 -11.2184 -11.2184
-10.9690 -10.9690 -10.9525 -10.9525 -10.7543 -10.7543 -10.7511 -10.7511
-10.5355 -10.5355 -10.5332 -10.5332 -10.3742 -10.3742 -10.3735 -10.3735
-3.4800 -3.4800 -3.3999 -3.3999 -0.3405 -0.3405 -0.3302 -0.3302
5.1643 5.1643 5.4485 5.4485 5.7989 5.7989 6.0362 6.0362
7.3397 7.3397 7.8028 7.8028 9.2053 9.2053 9.2646 9.2646
10.5981 10.5981 10.6722 10.6722 11.1413 11.1413 11.2376 11.2376
11.9301 11.9301 12.1341 12.1341 12.3752 12.3752 12.6345 12.6345
12.9302 12.9302 13.1516 13.1516
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.1393-0.1272 ( 6483 PWs) bands (ev):
-29.8076 -29.8076 -29.8063 -29.8063 -29.6644 -29.6644 -29.6632 -29.6632
-11.4509 -11.4509 -11.4470 -11.4470 -11.2374 -11.2374 -11.2240 -11.2240
-11.0451 -11.0451 -11.0369 -11.0369 -10.8852 -10.8852 -10.8683 -10.8683
-10.6504 -10.6504 -10.6482 -10.6482 -10.4653 -10.4653 -10.4641 -10.4641
-2.7587 -2.7587 -2.6841 -2.6841 0.1892 0.1892 0.2019 0.2019
5.7474 5.7474 5.9515 5.9515 6.2179 6.2179 6.3954 6.3954
6.6476 6.6476 6.7374 6.7374 7.8509 7.8509 8.2868 8.2868
9.4947 9.4947 9.6365 9.6365 11.0223 11.0223 11.1219 11.1219
12.0660 12.0660 12.1276 12.1276 12.3197 12.3197 12.5636 12.5636
12.6736 12.6736 12.8720 12.8720
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.3750 0.1393-0.1272 ( 6488 PWs) bands (ev):
-29.7428 -29.7428 -29.7416 -29.7416 -29.6648 -29.6648 -29.6636 -29.6636
-11.4757 -11.4757 -11.4734 -11.4734 -11.3910 -11.3910 -11.3875 -11.3875
-11.0409 -11.0409 -11.0230 -11.0230 -10.9294 -10.9294 -10.9104 -10.9104
-10.7114 -10.7114 -10.7077 -10.7077 -10.5455 -10.5455 -10.5439 -10.5439
-1.5986 -1.5986 -1.5294 -1.5294 0.6130 0.6130 0.6496 0.6496
4.4616 4.4616 4.4865 4.4865 5.9660 5.9660 6.0140 6.0140
7.0755 7.0755 7.2648 7.2648 8.0575 8.0575 8.2031 8.2031
8.6928 8.6928 8.8726 8.8726 10.4801 10.4801 10.6393 10.6393
11.7726 11.7726 11.9211 11.9211 12.2189 12.2189 12.2820 12.2820
12.5414 12.5414 12.7254 12.7254
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.1393-0.1272 ( 6506 PWs) bands (ev):
-29.6910 -29.6910 -29.6910 -29.6910 -29.6887 -29.6887 -29.6887 -29.6887
-11.4978 -11.4978 -11.4974 -11.4974 -11.4902 -11.4902 -11.4899 -11.4899
-10.9897 -10.9897 -10.9886 -10.9886 -10.9512 -10.9512 -10.9504 -10.9504
-10.6489 -10.6489 -10.6481 -10.6481 -10.6373 -10.6373 -10.6363 -10.6363
-0.2107 -0.2107 -0.2107 -0.2107 -0.0967 -0.0967 -0.0966 -0.0966
4.5565 4.5565 4.5574 4.5574 4.6741 4.6741 4.6763 4.6763
7.9766 7.9766 7.9864 7.9864 8.2469 8.2469 8.2530 8.2530
9.1747 9.1747 9.1841 9.1841 9.4671 9.4671 9.4789 9.4789
11.8457 11.8457 11.8507 11.8507 12.1291 12.1291 12.1418 12.1418
12.3950 12.3950 12.3985 12.3985
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 11.5424 ev
! total energy = -414.01188106 Ry
Harris-Foulkes estimate = -414.01188106 Ry
estimated scf accuracy < 3.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -100.70780107 Ry
hartree contribution = 78.40177501 Ry
xc contribution = -116.92287696 Ry
ewald contribution = -274.78269062 Ry
smearing contrib. (-TS) = -0.00028742 Ry
convergence has been achieved in 15 iterations
Writing output data file CaTe.save
init_run : 2.09s CPU 2.49s WALL ( 1 calls)
electrons : 102.16s CPU 105.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.74s CPU 1.92s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 87.75s CPU 90.00s WALL ( 15 calls)
sum_band : 12.32s CPU 12.47s WALL ( 15 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 16 calls)
v_h : 0.00s CPU 0.01s WALL ( 16 calls)
v_xc : 0.08s CPU 0.07s WALL ( 16 calls)
newd : 2.03s CPU 2.06s WALL ( 16 calls)
mix_rho : 0.06s CPU 0.07s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.34s CPU 0.36s WALL ( 775 calls)
cegterg : 82.22s CPU 83.04s WALL ( 375 calls)
Called by sum_band:
sum_band:bec : 3.36s CPU 3.37s WALL ( 375 calls)
addusdens : 1.10s CPU 1.12s WALL ( 15 calls)
Called by *egterg:
h_psi : 42.57s CPU 43.05s WALL ( 2115 calls)
s_psi : 7.25s CPU 7.19s WALL ( 2115 calls)
g_psi : 0.10s CPU 0.13s WALL ( 1715 calls)
cdiaghg : 23.93s CPU 24.05s WALL ( 2090 calls)
cegterg:over : 3.33s CPU 3.46s WALL ( 1715 calls)
cegterg:upda : 3.16s CPU 3.16s WALL ( 1715 calls)
cegterg:last : 1.06s CPU 1.02s WALL ( 399 calls)
cdiaghg:chol : 1.49s CPU 1.42s WALL ( 2090 calls)
cdiaghg:inve : 0.86s CPU 0.98s WALL ( 2090 calls)
cdiaghg:para : 1.68s CPU 1.75s WALL ( 4180 calls)
Called by h_psi:
h_psi:vloc : 31.29s CPU 31.88s WALL ( 2115 calls)
h_psi:vnl : 11.12s CPU 10.99s WALL ( 2115 calls)
add_vuspsi : 6.10s CPU 6.11s WALL ( 2115 calls)
General routines
calbec : 6.64s CPU 6.52s WALL ( 2490 calls)
fft : 0.14s CPU 0.16s WALL ( 480 calls)
ffts : 0.03s CPU 0.02s WALL ( 124 calls)
fftw : 34.20s CPU 34.85s WALL ( 388992 calls)
interpolate : 0.07s CPU 0.07s WALL ( 124 calls)
Parallel routines
fft_scatter : 13.26s CPU 13.37s WALL ( 389596 calls)
PWSCF : 1m48.04s CPU 1m55.61s WALL
This run was terminated on: 16:32:26 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=